N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 860008
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1N(CCNC1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C23H33N5O2/c1-4-28-18(3)20(17(2)26-28)16-25-22(29)15-21-23(30)24-12-14-27(21)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,21H,4,8,11-16H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: DJZHEURKRBHOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0043630926
• LogD (pH = 7.4): 1.3943875
• Log P: 1.5548227
• Molar Refractivity: 130.0452 cm^3
• Polarizability: 45.40875 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -3.47
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8